6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid

C31H27F3N6O3 — CID 166118941

About 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid

6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid (PubChem CID 166118941) has the molecular formula C31H27F3N6O3 and a molecular weight of 588.59 g/mol. Its IUPAC name is 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid
• PubChem CID: 166118941
• Molecular Formula: C31H27F3N6O3
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.21
• IUPAC Name: 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid
• SMILES: CCc1cc(C(=O)O)c2nccc(N3CCc4c(cc(Cn5ccnc5C)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C31H27F3N6O3/c1-4-18-11-23-26(5-7-36-27(23)24(12-18)30(42)43)40-9-6-20-21(25-16-38(3)37-28(25)31(32,33)34)13-19(14-22(20)29(40)41)15-39-10-8-35-17(39)2/h5,7-8,10-14,16H,4,6,9,15H2,1-3H3,(H,42,43)
• InChIKey: MFSPYKOYQDDJSO-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 106.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid?

The IUPAC name of 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid (CID 166118941) is 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid.

What is the SMILES notation for 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid?

The canonical SMILES for 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid is CCc1cc(C(=O)O)c2nccc(N3CCc4c(cc(Cn5ccnc5C)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

What is the InChIKey of 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid?

The InChIKey is MFSPYKOYQDDJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O3/c1-4-18-11-23-26(5-7-36-27(23)24(12-18)30(42)43)40-9-6-20-21(25-16-38(3)37-28(25)31(32,33)34)13-19(14-22(20)29(40)41)15-39-10-8-35-17(39)2/h5,7-8,10-14,16H,4,6,9,15H2,1-3H3,(H,42,43).

What are the key properties of 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid?

6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid has a molecular weight of 588.59 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxylic acid is sourced from PubChem (CID 166118941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).